7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(4-methoxybenzenesulfonyl)-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 497502
• Molecular Formular: C27H26ClF3N2O6S
• Molecular Mass: 599.0183496
• Monoisotopic Mass: 598.1152199
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C27H26ClF3N2O6S/c1-36-20-4-6-22(7-5-20)40(34,35)33-8-10-38-26-18(15-33)11-17(12-24(26)39-16-21-3-2-9-37-21)25-23(28)13-19(14-32-25)27(29,30)31/h4-7,11-14,21H,2-3,8-10,15-16H2,1H3
• InChIKey: MFXDHXUVQIAAAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(4-methoxybenzenesulfonyl)-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(4-methoxybenzenesulfonyl)-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(4-methoxyphenyl)sulfonyl]-9-(tetrahydro-2-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.8223414
• LogD (pH = 7.4): 4.8224473
• Log P: 4.8224487
• Molar Refractivity: 141.683 cm^3
• Polarizability: 56.109444 Å^3
• Polar Surface Area: 87.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 5.89
• LOG S: -5.71
• Polar Surface Area: 87.19 Å^2
• Rotatable Bonds: 5